methyl 1-{[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}piperidine-4-carboxylate

• ChemBase ID: 697395
• Molecular Formular: C24H26FN3O2
• Molecular Mass: 407.4805432
• Monoisotopic Mass: 407.20090531
• SMILES: c1(c(nn(c1)c1cc(ccc1)C)c1cc(F)ccc1)CN1CCC(C(=O)OC)CC1
• Canonical SMILES: COC(=O)C1CCN(CC1)Cc1cn(nc1c1cccc(c1)F)c1cccc(c1)C
• InChI: InChI=1S/C24H26FN3O2/c1-17-5-3-8-22(13-17)28-16-20(23(26-28)19-6-4-7-21(25)14-19)15-27-11-9-18(10-12-27)24(29)30-2/h3-8,13-14,16,18H,9-12,15H2,1-2H3
• InChIKey: PJXHFBPQFSOMKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-{[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}piperidine-4-carboxylate
• IUPAC Traditional name: methyl 1-{[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl}piperidine-4-carboxylate
• Synonyms: methyl 1-{[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3697534
• LogD (pH = 7.4): 4.1404867
• Log P: 4.9086647
• Molar Refractivity: 116.1352 cm^3
• Polarizability: 46.06884 Å^3
• Polar Surface Area: 47.36 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 0
• Log P: 4.57
• LOG S: -6.09
• Polar Surface Area: 47.36 Å^2